CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109500_p0 (10203)

Formula C₄₂H₆₈N₈O₁₁

MW 861.05

InChIKey MJOXWVYKMFPFPL-FCOSYLPYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 61

Number_Rings 2

Number_Bonds 130

Rotat_Bonds 34

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 19

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 0.26

logP 1.7556

PSA 287.69

MR 228.876

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -549.48547

PM7_Total_Energy_ev -10819.14784

PM7_Electronic_Energy_ev -154084.11636

PM7_Dipole_Debye 8.07062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev 0.304

PM7_COSMO_Area_square_ang 716.99

PM7_COSMO_Volue_cubic_ang 1102.72

PM7_Electron_Affinity_ev -0.304

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 9.735

PM7_Global_Hardness_ev 4.8675

PM7_Global_Softness_ev 0.2054442732408834

PM7_Chemical_Potential_ev -4.5635

PM7_Electronigativity_ev 4.5635

PM7_Back_Donation_Energy_ev -1.216875

PM7_Electrophilicity_ev 2.1392431689779148

OPENEYE_Name methyl (2~{S})-2-[[(2~{S},3~{S})-2-[[(1~{S},2~{S})-1-[(2~{S},3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-amino-4-oxo-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoate

SMILES c1ccc(cc1)CC(C(CN2CCCC2C(=O)NC(C(=O)NC(C(=O)OC)C(C)C)C(C)CC)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)OC)C(C)C)NC(=O)[C@@H]1CCCN1C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CO)CC(C)C)CC(=O)N)Cc1ccccc1)O)C

InChI 1/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/f/h44-49H,43H2

InChI_3D 1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1

AuxInfo 1/1/N:20,21,22,23,24,25,19,26,29,1,2,3,15,4,5,16,17,30,27,28,31,32,38,39,40,8,6,41,33,36,34,18,42,9,37,35,10,13,11,7,12,14,44,46,50,47,48,49,45,43,59,52,60,53,54,57,55,51,56,58,61/E:(2,3)(4,5)(11,12)(14,15)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s15;s15;s7s16;s8;;;;;;;;s6;s9;s20;;;;s10s30;s11s32;s12;s13s28;s14;s21s22s30;s23s24s37;s25s29s35;s27;s31s41;s17s18s31;s9;s7s35;s8s34;s11s33;s10s36;s12s37;s13s41;d7;d8;d9;d10;d11;d12;d13;d14;s32;s42;s14s26;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s44;s44;s45;s46;s47;s48;s49;s50;s59;s60;/rC:-3.2657,5.5368,0;-2.7695,6.4051,0;-2.7669,4.6701,0;-1.7643,6.4066,0;-1.7617,4.6716,0;-1.2553,5.5399,0;2.1899,2.4664,0;9.4962,4.5564,0;2.9918,7.4124,0;4.4936,6.2808,0;6.9949,5.4186,0;2.8224,1.0997,0;1.9949,5.4109,0;4.1878,.4643,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;10.4962,4.5579,0;6.2887,3.096,0;5.489,9.2823,0;6.4905,8.2838,0;4.0514,-1.7676,0;2.685,-2.1322,0;5.0546,1.2313,0;5.6869,-.4033,0;.4947,5.5426,0;2.9934,6.4124,0;5.4221,2.5969,0;5.492,7.2823,0;.4993,2.5426,0;7.9964,4.4201,0;5.4936,6.2823,0;7.9949,5.4201,0;3.689,1.5988,0;2.9949,5.4124,0;3.6869,-.4012,0;5.4905,8.2823,0;3.1859,-1.2667,0;4.5555,2.0979,0;.4962,4.5426,0;.4977,3.5426,0;.5008,1.5426,0;2.125,7.9111,0;3.1899,2.4653,0;8.9949,5.4216,0;6.4936,6.2838,0;3.9949,5.414,0;2.8214,.0997,0;1.4962,4.5441,0;1.6908,3.333,0;8.9975,3.6896,0;3.8571,7.9138,0;3.9922,7.146,0;6.4962,4.5518,0;1.9569,1.6006,0;1.4936,6.2762,0;3.6887,1.3308,0;7.9979,3.4201,0;-.5023,3.5411,0;5.1878,.4632,0;-3.7657,5.5361,0;-3.0208,6.8374,0;-3.0169,4.2371,0;-1.5163,6.8408,0;-1.5123,4.2383,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;10.497,4.0579,0;10.4954,5.0579,0;10.9962,4.5586,0;6.5382,2.6627,0;6.0391,3.5293,0;6.7219,3.3456,0;5.989,9.2831,0;4.989,9.2815,0;5.4882,9.7823,0;6.4897,8.7838,0;6.4913,7.7838,0;6.9905,8.2846,0;3.801,-2.2004,0;4.3019,-1.3349,0;4.4842,-2.0181,0;3.1178,-2.3827,0;2.2523,-1.8817,0;2.4346,-2.5649,0;4.6213,.9818,0;5.4879,1.4809,0;5.3042,.798,0;6.1201,-.1538,0;5.2536,-.6529,0;5.9364,-.8366,0;.9947,5.5434,0;.4939,6.0426,0;2.4934,6.4117,0;3.4934,6.4132,0;5.6716,2.1637,0;5.1726,3.0302,0;4.992,7.2815,0;5.992,7.2831,0;.9993,2.5434,0;-.0007,2.5418,0;7.4964,4.4193,0;8.4964,4.4209,0;5.4943,5.7823,0;7.9941,5.9201,0;3.9385,1.1655,0;2.9957,4.9124,0;4.1196,-.6517,0;4.9905,8.2815,0;2.7532,-1.0162,0;4.306,2.5311,0;-.0038,4.5418,0;.9977,3.5434,0;2.1243,8.4111,0;1.6924,7.6605,0;3.4404,2.8981,0;9.2442,5.855,0;6.7429,6.7172,0;4.2455,4.9813,0;2.3881,-.1498,0;1.7469,4.1115,0;7.5653,3.1694,0;-.7516,3.1077,0;

Duplicates CHEMBL109500_p0;CHEMBL300050_p0;CHEMBL432614_s0_p0;CHEMBL3349485_p0;CHEMBL3349486_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109500_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109500_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109500_p0.sdf

Formula	C₄₂H₆₈N₈O₁₁
MW	861.05
InChIKey	MJOXWVYKMFPFPL-FCOSYLPYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	61
Number_Rings	2
Number_Bonds	130
Rotat_Bonds	34
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	19
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	0.26
logP	1.7556
PSA	287.69
MR	228.876
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-549.48547
PM7_Total_Energy_ev	-10819.14784
PM7_Electronic_Energy_ev	-154084.11636
PM7_Dipole_Debye	8.07062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	0.304
PM7_COSMO_Area_square_ang	716.99
PM7_COSMO_Volue_cubic_ang	1102.72
PM7_Electron_Affinity_ev	-0.304
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	9.735
PM7_Global_Hardness_ev	4.8675
PM7_Global_Softness_ev	0.2054442732408834
PM7_Chemical_Potential_ev	-4.5635
PM7_Electronigativity_ev	4.5635
PM7_Back_Donation_Energy_ev	-1.216875
PM7_Electrophilicity_ev	2.1392431689779148
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S},3~{S})-2-[[(1~{S},2~{S})-1-[(2~{S},3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-amino-4-oxo-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoate
SMILES	c1ccc(cc1)CC(C(CN2CCCC2C(=O)NC(C(=O)NC(C(=O)OC)C(C)C)C(C)CC)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)OC)C(C)C)NC(=O)[C@@H]1CCCN1C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CO)CC(C)C)CC(=O)N)Cc1ccccc1)O)C
InChI	1/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/f/h44-49H,43H2
InChI_3D	1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
AuxInfo	1/1/N:20,21,22,23,24,25,19,26,29,1,2,3,15,4,5,16,17,30,27,28,31,32,38,39,40,8,6,41,33,36,34,18,42,9,37,35,10,13,11,7,12,14,44,46,50,47,48,49,45,43,59,52,60,53,54,57,55,51,56,58,61/E:(2,3)(4,5)(11,12)(14,15)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s15;s15;s7s16;s8;;;;;;;;s6;s9;s20;;;;s10s30;s11s32;s12;s13s28;s14;s21s22s30;s23s24s37;s25s29s35;s27;s31s41;s17s18s31;s9;s7s35;s8s34;s11s33;s10s36;s12s37;s13s41;d7;d8;d9;d10;d11;d12;d13;d14;s32;s42;s14s26;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s44;s44;s45;s46;s47;s48;s49;s50;s59;s60;/rC:-3.2657,5.5368,0;-2.7695,6.4051,0;-2.7669,4.6701,0;-1.7643,6.4066,0;-1.7617,4.6716,0;-1.2553,5.5399,0;2.1899,2.4664,0;9.4962,4.5564,0;2.9918,7.4124,0;4.4936,6.2808,0;6.9949,5.4186,0;2.8224,1.0997,0;1.9949,5.4109,0;4.1878,.4643,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;10.4962,4.5579,0;6.2887,3.096,0;5.489,9.2823,0;6.4905,8.2838,0;4.0514,-1.7676,0;2.685,-2.1322,0;5.0546,1.2313,0;5.6869,-.4033,0;.4947,5.5426,0;2.9934,6.4124,0;5.4221,2.5969,0;5.492,7.2823,0;.4993,2.5426,0;7.9964,4.4201,0;5.4936,6.2823,0;7.9949,5.4201,0;3.689,1.5988,0;2.9949,5.4124,0;3.6869,-.4012,0;5.4905,8.2823,0;3.1859,-1.2667,0;4.5555,2.0979,0;.4962,4.5426,0;.4977,3.5426,0;.5008,1.5426,0;2.125,7.9111,0;3.1899,2.4653,0;8.9949,5.4216,0;6.4936,6.2838,0;3.9949,5.414,0;2.8214,.0997,0;1.4962,4.5441,0;1.6908,3.333,0;8.9975,3.6896,0;3.8571,7.9138,0;3.9922,7.146,0;6.4962,4.5518,0;1.9569,1.6006,0;1.4936,6.2762,0;3.6887,1.3308,0;7.9979,3.4201,0;-.5023,3.5411,0;5.1878,.4632,0;-3.7657,5.5361,0;-3.0208,6.8374,0;-3.0169,4.2371,0;-1.5163,6.8408,0;-1.5123,4.2383,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;10.497,4.0579,0;10.4954,5.0579,0;10.9962,4.5586,0;6.5382,2.6627,0;6.0391,3.5293,0;6.7219,3.3456,0;5.989,9.2831,0;4.989,9.2815,0;5.4882,9.7823,0;6.4897,8.7838,0;6.4913,7.7838,0;6.9905,8.2846,0;3.801,-2.2004,0;4.3019,-1.3349,0;4.4842,-2.0181,0;3.1178,-2.3827,0;2.2523,-1.8817,0;2.4346,-2.5649,0;4.6213,.9818,0;5.4879,1.4809,0;5.3042,.798,0;6.1201,-.1538,0;5.2536,-.6529,0;5.9364,-.8366,0;.9947,5.5434,0;.4939,6.0426,0;2.4934,6.4117,0;3.4934,6.4132,0;5.6716,2.1637,0;5.1726,3.0302,0;4.992,7.2815,0;5.992,7.2831,0;.9993,2.5434,0;-.0007,2.5418,0;7.4964,4.4193,0;8.4964,4.4209,0;5.4943,5.7823,0;7.9941,5.9201,0;3.9385,1.1655,0;2.9957,4.9124,0;4.1196,-.6517,0;4.9905,8.2815,0;2.7532,-1.0162,0;4.306,2.5311,0;-.0038,4.5418,0;.9977,3.5434,0;2.1243,8.4111,0;1.6924,7.6605,0;3.4404,2.8981,0;9.2442,5.855,0;6.7429,6.7172,0;4.2455,4.9813,0;2.3881,-.1498,0;1.7469,4.1115,0;7.5653,3.1694,0;-.7516,3.1077,0;
Duplicates	CHEMBL109500_p0;CHEMBL300050_p0;CHEMBL432614_s0_p0;CHEMBL3349485_p0;CHEMBL3349486_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109500_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109500_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109500_p0.sdf